4-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}benzoic acid

• ChemBase ID: 182257
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: C\1(=N\c2ccc(C(=O)O)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=N\c1ccc(cc1)C(=O)O)cccc2
• InChI: InChI=1S/C15H10N2O3/c18-14-13(11-3-1-2-4-12(11)17-14)16-10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20)(H,16,17,18)
• InChIKey: JNXWKPUZTKYHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}benzoic acid
• IUPAC Traditional name: 4-{[(3E)-2-oxo-1H-indol-3-ylidene]amino}benzoic acid

Database IDs

• PubChem SID: 164238167
• PubChem CID: 684312

CALCULATED PROPERTIES

• Acid pKa: 4.072636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3309908
• LogD (pH = 7.4): -0.34596127
• Log P: 2.770885
• Molar Refractivity: 76.4768 cm^3
• Polarizability: 27.099974 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds